TY  - JOUR
AU  - Guan, Jia
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
AU  - Hall, Michael B.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/324
AB  - This review on computational studies of transition-metal promoted CH activation of light linear alkanes will cover computational work published since 2010, following upon seminal reviews by Niu and Hall (Chem. Rev. 2000, 100, 353), Vastine and Hall (Coord. Chem. Rev. 2009, 253, 1202), and Balcells et al. (Chem. Rev. 2010, 110, 749). The computational studies are surveyed in terms of the mechanistic nature of the CH activation step (oxidative addition, σ-bond metathesis, 1,2 addition, or electrophilic activation), the type of CH bond being activated (primary or secondary), and the effect of metal, ligand, and alkane size on the reaction process. In addition to the primary focus on theoretical mechanistic investigations via calculated thermodynamics and kinetics, this review aims to bridge the computational and experimental observations and to highlight the insights that computational chemistry delivers to understanding the nature of CH activation of linear alkanes mediated by transition metals. © 2018 Wiley Periodicals, Inc.
T2  - International Journal of Quantum Chemistry
T1  - Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes
VL  - 118
IS  - 9
DO  - 10.1002/qua.25605
ER  - 

@article{
author = "Guan, Jia and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.",
year = "2018",
abstract = "This review on computational studies of transition-metal promoted CH activation of light linear alkanes will cover computational work published since 2010, following upon seminal reviews by Niu and Hall (Chem. Rev. 2000, 100, 353), Vastine and Hall (Coord. Chem. Rev. 2009, 253, 1202), and Balcells et al. (Chem. Rev. 2010, 110, 749). The computational studies are surveyed in terms of the mechanistic nature of the CH activation step (oxidative addition, σ-bond metathesis, 1,2 addition, or electrophilic activation), the type of CH bond being activated (primary or secondary), and the effect of metal, ligand, and alkane size on the reaction process. In addition to the primary focus on theoretical mechanistic investigations via calculated thermodynamics and kinetics, this review aims to bridge the computational and experimental observations and to highlight the insights that computational chemistry delivers to understanding the nature of CH activation of linear alkanes mediated by transition metals. © 2018 Wiley Periodicals, Inc.",
journal = "International Journal of Quantum Chemistry",
title = "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes",
volume = "118",
number = "9",
doi = "10.1002/qua.25605"
}

Guan, J., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry, 118(9).
https://doi.org/10.1002/qua.25605

Guan J, Zarić SD, Brothers EN, Hall MB. Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry. 2018;118(9).
doi:10.1002/qua.25605 .

Guan, Jia, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes" in International Journal of Quantum Chemistry, 118, no. 9 (2018),
https://doi.org/10.1002/qua.25605 . .